1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-(2-carbamoylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

C24H35N5O5 — CID 14607693

IUPAC1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-(2-carbamoylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)C(NC(=O)C1CCCN1C(=O)C(N)Cc1ccc(O)cc1)C(=O)N1CCCC1C(N)=O
InChIInChI=1S/C24H35N5O5/c1-14(2)20(24(34)28-11-3-5-18(28)21(26)31)27-22(32)19-6-4-12-29(19)23(33)17(25)13-15-7-9-16(30)10-8-15/h7-10,14,17-20,30H,3-6,11-13,25H2,1-2H3,(H2,26,31)(H,27,32)
InChIKeyLQONSPOQHLRXNU-UHFFFAOYSA-N
MW473.57 g/mol
LogP-0.13
Rot. Bonds8

About 1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-(2-carbamoylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-(2-carbamoylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 14607693) has the molecular formula C24H35N5O5 and a molecular weight of 473.57 g/mol. Its IUPAC name is 1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-(2-carbamoylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-(2-carbamoylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
PubChem CID14607693
Molecular FormulaC24H35N5O5
Molecular Weight473.57 g/mol
Exact Mass473.26
IUPAC Name1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-(2-carbamoylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)C(NC(=O)C1CCCN1C(=O)C(N)Cc1ccc(O)cc1)C(=O)N1CCCC1C(N)=O
InChIInChI=1S/C24H35N5O5/c1-14(2)20(24(34)28-11-3-5-18(28)21(26)31)27-22(32)19-6-4-12-29(19)23(33)17(25)13-15-7-9-16(30)10-8-15/h7-10,14,17-20,30H,3-6,11-13,25H2,1-2H3,(H2,26,31)(H,27,32)
InChIKeyLQONSPOQHLRXNU-UHFFFAOYSA-N
XLogP-0.13
TPSA159.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 70354845
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 175987662
3-[[1-[2-[[2-[[2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 75988613
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 10391976
(2S)-1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 94480252
(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 14681104
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 10297534
2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18223326
(2S)-4-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 101002561
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 71408952
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 71572721
1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 19951998

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-(2-carbamoylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-(2-carbamoylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (CID 14607693) is 1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-(2-carbamoylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-(2-carbamoylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-(2-carbamoylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is CC(C)C(NC(=O)C1CCCN1C(=O)C(N)Cc1ccc(O)cc1)C(=O)N1CCCC1C(N)=O.
What is the InChIKey of 1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-(2-carbamoylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is LQONSPOQHLRXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O5/c1-14(2)20(24(34)28-11-3-5-18(28)21(26)31)27-22(32)19-6-4-12-29(19)23(33)17(25)13-15-7-9-16(30)10-8-15/h7-10,14,17-20,30H,3-6,11-13,25H2,1-2H3,(H2,26,31)(H,27,32).
What are the key properties of 1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-(2-carbamoylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-(2-carbamoylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 473.57 g/mol, XLogP of -0.13, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-(2-carbamoylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 14607693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).